2-butyl-5-(5-nonan-2-ylthiophen-2-yl)thiophene

C21H32S2 — CID 123248054

IUPAC2-butyl-5-(5-nonan-2-ylthiophen-2-yl)thiophene
SMILESCCCCCCCC(C)c1ccc(-c2ccc(CCCC)s2)s1
InChIInChI=1S/C21H32S2/c1-4-6-8-9-10-11-17(3)19-15-16-21(23-19)20-14-13-18(22-20)12-7-5-2/h13-17H,4-12H2,1-3H3
InChIKeyGNQNBDKWHUAOAN-UHFFFAOYSA-N
MW348.62 g/mol
LogP8.28
Rot. Bonds11

About 2-butyl-5-(5-nonan-2-ylthiophen-2-yl)thiophene

2-butyl-5-(5-nonan-2-ylthiophen-2-yl)thiophene (PubChem CID 123248054) has the molecular formula C21H32S2 and a molecular weight of 348.62 g/mol. Its IUPAC name is 2-butyl-5-(5-nonan-2-ylthiophen-2-yl)thiophene.

Molecular Properties

Compound Name2-butyl-5-(5-nonan-2-ylthiophen-2-yl)thiophene
PubChem CID123248054
Molecular FormulaC21H32S2
Molecular Weight348.62 g/mol
Exact Mass348.19
IUPAC Name2-butyl-5-(5-nonan-2-ylthiophen-2-yl)thiophene
SMILESCCCCCCCC(C)c1ccc(-c2ccc(CCCC)s2)s1
InChIInChI=1S/C21H32S2/c1-4-6-8-9-10-11-17(3)19-15-16-21(23-19)20-14-13-18(22-20)12-7-5-2/h13-17H,4-12H2,1-3H3
InChIKeyGNQNBDKWHUAOAN-UHFFFAOYSA-N
XLogP8.28
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.62
LogP ≤ 58.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-dodecyl-5-[5-[5-[5-[5-(5-dodecylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene
CID 24746397
2-icosyl-5-[5-(2-octyldodecyl)thiophen-2-yl]thiophene
CID 24746555
2-[6-(5-iodothiophen-2-yl)thieno[3,2-f][1]benzothiol-2-yl]-6-(5-nonan-2-ylthiophen-2-yl)thieno[3,2-f][1]benzothiole
CID 145031010
2-dodecyl-5-[5-[2,3,4,5,6-pentakis[5-(5-dodecylthiophen-2-yl)thiophen-2-yl]phenyl]thiophen-2-yl]thiophene
CID 101109939
2,5-bis[5-[5-[5-[5-(5-nonadecan-9-ylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene
CID 135005984
2,5-bis[5-[5-[5-(5-nonadecan-9-ylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene
CID 135005982
2-dodecan-3-yl-5-(5-dodecan-3-ylthiophen-2-yl)thiophene
CID 67534998
2,5-bis(5-octylthiophen-2-yl)thieno[3,2-b]thiophene
CID 71014668
5-(5-octylthiophen-2-yl)thiophen-2-amine
CID 145051414
2,5-diheptylthiophene
CID 607114
2-heptyl-5-hexan-2-ylthieno[3,2-b]thiophene
CID 173421142
[5-(5-icosylthiophen-2-yl)thiophen-2-yl]-trimethylstannane
CID 24744286

Frequently Asked Questions

What is the IUPAC name of 2-butyl-5-(5-nonan-2-ylthiophen-2-yl)thiophene?
The IUPAC name of 2-butyl-5-(5-nonan-2-ylthiophen-2-yl)thiophene (CID 123248054) is 2-butyl-5-(5-nonan-2-ylthiophen-2-yl)thiophene.
What is the SMILES notation for 2-butyl-5-(5-nonan-2-ylthiophen-2-yl)thiophene?
The canonical SMILES for 2-butyl-5-(5-nonan-2-ylthiophen-2-yl)thiophene is CCCCCCCC(C)c1ccc(-c2ccc(CCCC)s2)s1.
What is the InChIKey of 2-butyl-5-(5-nonan-2-ylthiophen-2-yl)thiophene?
The InChIKey is GNQNBDKWHUAOAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32S2/c1-4-6-8-9-10-11-17(3)19-15-16-21(23-19)20-14-13-18(22-20)12-7-5-2/h13-17H,4-12H2,1-3H3.
What are the key properties of 2-butyl-5-(5-nonan-2-ylthiophen-2-yl)thiophene?
2-butyl-5-(5-nonan-2-ylthiophen-2-yl)thiophene has a molecular weight of 348.62 g/mol, XLogP of 8.28, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-5-(5-nonan-2-ylthiophen-2-yl)thiophene is sourced from PubChem (CID 123248054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).